4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile

C22H24ClN3O2 — CID 25004353

IUPAC4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn(CCC2CC2)c1=O
InChIInChI=1S/C22H24ClN3O2/c23-20-13-16(3-4-21(20)25-17-7-11-28-12-8-17)18-6-10-26(9-5-15-1-2-15)22(27)19(18)14-24/h3-4,6,10,13,15,17,25H,1-2,5,7-9,11-12H2
InChIKeyMMVYMSCBFWJPOM-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.43
Rot. Bonds6

About 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile

4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile (PubChem CID 25004353) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile
PubChem CID25004353
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn(CCC2CC2)c1=O
InChIInChI=1S/C22H24ClN3O2/c23-20-13-16(3-4-21(20)25-17-7-11-28-12-8-17)18-6-10-26(9-5-15-1-2-15)22(27)19(18)14-24/h3-4,6,10,13,15,17,25H,1-2,5,7-9,11-12H2
InChIKeyMMVYMSCBFWJPOM-UHFFFAOYSA-N
XLogP4.43
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyclopropylethyl)-4-[4-(oxan-4-ylamino)-3-(trifluoromethyl)phenyl]-2-oxopyridine-3-carbonitrile
CID 25004354
1-(cyclopropylmethyl)-4-[3-fluoro-4-(oxan-4-ylamino)phenyl]pyridin-2-one
CID 141310331
1-(2-cyclopropylethyl)-4-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]-2-oxopyridine-3-carbonitrile
CID 25003299
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile
CID 155716146
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
2-(2-chloro-4-cyanoanilino)-N-(oxan-4-yl)acetamide
CID 107807783
1-(3-methylbutyl)-2-oxo-4-phenylpyridine-3-carbonitrile
CID 66612837
4-[2-chloro-4-[8-chloro-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-7-yl]anilino]-1-methylcyclohexan-1-ol
CID 160725308
N-(2-chloro-4-fluorophenyl)-4-propylcycloheptan-1-amine
CID 65086683
4-(3-chlorophenyl)-1-methyl-2-oxopyridine-3-carbonitrile
CID 82118171
4-(oxan-4-ylamino)benzonitrile
CID 43608433

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile (CID 25004353) is 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile is N#Cc1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn(CCC2CC2)c1=O.
What is the InChIKey of 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is MMVYMSCBFWJPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-20-13-16(3-4-21(20)25-17-7-11-28-12-8-17)18-6-10-26(9-5-15-1-2-15)22(27)19(18)14-24/h3-4,6,10,13,15,17,25H,1-2,5,7-9,11-12H2.
What are the key properties of 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile?
4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 397.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(oxan-4-ylamino)phenyl]-1-(2-cyclopropylethyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 25004353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).